7407 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 9 9 2 3 4 7 9 5 10 6 11 8 12 8 13 14 15 16 17 18 19 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 0.2817 1.7359 -0.4384 -0.3927 -1.833 -1.7872 2.5009 -2.5074 2.4401 0.0484 0.1344 -2.3942 -2.3128 2.1042 2.4397 3.5631 -3.5932 3.5261 1.9699 0.0239 0.0536 1.199 -1.1796 1.1704 -1.2081 -1.1725 -0.0332 1.1467 2.1524 -2.112 2.0841 -2.1447 -1.5375 -1.9747 -0.9542 -0.0556 1.1415 2.0538 0.0106 0.0209 -0.2048 0.2163 -0.2146 0.2065 -0.4439 -0.0089 0.4179 -0.3915 0.3978 -0.3874 0.3688 -1.3977 0.2987 -0.6022 -0.0172 0.4088 0.7813 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001CEF00000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 26.8001 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18263636441021751521 12524768 44 18410009965767003918 12716758 59 18335137557606122779 12897270 3 18410856585594222806 14325111 11 18411135818519078413 16945 1 18335139799573685481 19973954 147 18412265034225193040 20201158 50 18271526399245485446 20645464 45 18341886403132728776 20871998 184 18198065991410649407 21040471 1 18262235504304724165 23552423 10 18187368739746713654 2748010 2 18409448093897866271 29004967 10 18340209707840014930 369184 2 18273494580714093329 5084963 1 18040723510848216172 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 185.22 3.78 1.54 0.68 0.85 0.02 0 0.05 0.04 0.04 0.01 0.08 0 0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 380.437 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 103.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 3 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 0.03 10 0.15 11 0.15 12 0.15 13 0.15 17 0.15 18 0.15 19 0.15 2 -0.17 3 -0.15 4 -0.15 5 -0.15 6 -0.15 7 0.14 8 -0.15 9 -0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 6 1 3 4 5 6 8 rings 9 0 0 0 0 0 0 0 1 1